1-(2,3-dihydro-1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione

C16H15N3O2 — CID 144689521

IUPAC1-(2,3-dihydro-1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione
SMILESO=C(CCC(=O)C1CNc2ccccc21)c1cncnc1
InChIInChI=1S/C16H15N3O2/c20-15(11-7-17-10-18-8-11)5-6-16(21)13-9-19-14-4-2-1-3-12(13)14/h1-4,7-8,10,13,19H,5-6,9H2
InChIKeyATXGOYRPWJHXTF-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.22
Rot. Bonds5

About 1-(2,3-dihydro-1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione

1-(2,3-dihydro-1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione (PubChem CID 144689521) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione
PubChem CID144689521
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name1-(2,3-dihydro-1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione
SMILESO=C(CCC(=O)C1CNc2ccccc21)c1cncnc1
InChIInChI=1S/C16H15N3O2/c20-15(11-7-17-10-18-8-11)5-6-16(21)13-9-19-14-4-2-1-3-12(13)14/h1-4,7-8,10,13,19H,5-6,9H2
InChIKeyATXGOYRPWJHXTF-UHFFFAOYSA-N
XLogP2.22
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-pyrimidin-5-yl-2,3-dihydro-1H-indole-3-carboxamide
CID 107588629
5-(2,3-dihydro-1H-indole-3-carbonylamino)pyridine-3-carboxylic acid
CID 80563548
2-(2,3-dichlorophenyl)-1-(2,3-dihydro-1H-indol-3-yl)ethanone
CID 107311420
3-methylbutan-2-yl 2,3-dihydro-1H-indole-3-carboxylate
CID 80565850
2,3-dihydro-1H-indol-3-yl(quinolin-3-yl)methanone
CID 116594537
N-(pyridin-4-ylmethyl)-2,3-dihydro-1H-indole-3-carboxamide
CID 80566085
methyl 2,3-dihydro-1H-indole-3-carboxylate
CID 45073772
2-(2,3-dihydro-1H-indol-3-yl)-2-oxoacetaldehyde;hydrobromide
CID 174877397
1-(2,3-dihydro-1H-indol-3-yl)-2-(3-fluorophenyl)ethanone
CID 116594496
N-ethyl-N-pyridin-4-yl-2,3-dihydro-1H-indole-3-carboxamide
CID 106935509
2-(4-bromothiophen-2-yl)-1-(2,3-dihydro-1H-indol-3-yl)ethanone
CID 116594673
(2-chlorophenyl)-(2,3-dihydro-1H-indol-3-yl)methanone
CID 116594499

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione (CID 144689521) is 1-(2,3-dihydro-1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione is O=C(CCC(=O)C1CNc2ccccc21)c1cncnc1.
What is the InChIKey of 1-(2,3-dihydro-1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione?
The InChIKey is ATXGOYRPWJHXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c20-15(11-7-17-10-18-8-11)5-6-16(21)13-9-19-14-4-2-1-3-12(13)14/h1-4,7-8,10,13,19H,5-6,9H2.
What are the key properties of 1-(2,3-dihydro-1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione?
1-(2,3-dihydro-1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione has a molecular weight of 281.31 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-indol-3-yl)-4-pyrimidin-5-ylbutane-1,4-dione is sourced from PubChem (CID 144689521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).